#!/usr/bin/env python
#   cc3r12_n2_sym_exc_lhtr
#   -------------
#   Molecule:         N2
#   Wave Function:    CC3(R12) / cc-pVDZ
#   Test Purpose:     - CC3(R12) excitation energies exploiting symmetry
#                     - test .R12ORB
#                     - non-direct mode
#                     - using left-hand transformation


import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dalton import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()
f.add(string = 'Total SCF   energy',
      abs_tolerance = 1.0e-7)

f.add(string = 'Total MP2-R12/B energy',
      abs_tolerance = 1.0e-7)

f.add(string = 'Total CC3(R12)/B energy',
      abs_tolerance = 1.0e-7)

f.add(from_string = 'Total energies in Hartree',
      num_lines = 18,
      abs_tolerance = 2.0e-6)

test.run(['cc3r12_n2_sym_exc_lhtr.dal'], ['cc3r12_n2_sym_exc_lhtr.mol'], f={'out': f},
         accepted_errors=['not implemented for parallel calculations.'])

sys.exit(test.return_code)
